EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	[4-Methoxy-3-methylsulfanyl-6-(2-pyridyl)-2-pyridyl]methanol
	Molecular Formula	C13H14N2O2S
	IUPAC Name*	(4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridin-2-yl)methanol
	SMILES	COC1=CC(=NC(=C1SC)CO)C2=CC=CC=N2
	InChI	InChI=1S/C13H14N2O2S/c1-17-12-7-10(9-5-3-4-6-14-9)15-11(8-16)13(12)18-2/h3-7,16H,8H2,1-2H3
	InChIKey	MKEKAXKNTUEPCM-UHFFFAOYSA-N
	Synonyms	[4-methoxy-3-methylsulfanyl-6-(2-pyridyl)-2-pyridyl]methanol; SCHEMBL2625183; SF2738C; DTXSID101220193; SF-2738C; SF2738; 4-Methoxy-5-(methylthio)[2,2'-bipyridine]-6-methanol; (4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridin-2-yl)methanol; 161504-74-1
	CAS	161504-74-1
	PubChem CID	10084065
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyridines and derivatives Subclass: Bipyridines and oligopyri Direct Parent: Bipyridines and oligopyri	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	262.33	ALogp:	1.1
HBD:	1	HBA:	5
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	80.5	Aromatic Rings:	2
Heavy Atoms:	18	QED Weighted:	0.858

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.672	MDCK Permeability:	0.00001640
Pgp-inhibitor:	0.001	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.058

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.893	Plasma Protein Binding (PPB):	87.29%
Volume Distribution (VD):	0.759	Fu:	10.45%

ADMET: Metabolism

CYP1A2-inhibitor:	0.949	CYP1A2-substrate:	0.725
CYP2C19-inhibitor:	0.124	CYP2C19-substrate:	0.699
CYP2C9-inhibitor:	0.033	CYP2C9-substrate:	0.813
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.672
CYP3A4-inhibitor:	0.043	CYP3A4-substrate:	0.432

ADMET: Excretion

Clearance (CL):

8.487

Half-life (T1/2):

0.85

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.192
Drug-inuced Liver Injury (DILI):	0.966	AMES Toxicity:	0.456
Rat Oral Acute Toxicity:	0.198	Maximum Recommended Daily Dose:	0.207
Skin Sensitization:	0.167	Carcinogencity:	0.437
Eye Corrosion:	0.004	Eye Irritation:	0.678
Respiratory Toxicity:	0.924

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC004907		0.705			D0L5KU		0.297
ENC004908		0.618			D0E3FD		0.293
ENC001994		0.529			D0KL4J		0.268
ENC003523		0.529			D0T6XX		0.265
ENC001367		0.313			D0T1LK		0.265
ENC004659		0.310			D06CTE		0.259
ENC000033		0.288			D06YYD		0.247
ENC001375		0.278			D06QKV		0.247
ENC002427		0.275			D0NJ3V		0.245
ENC002077		0.275			D06AEB		0.243

*Note: the compound similarity was calculated by RDKIT.